5-(naphthalen-1-ylmethyl)-5-{3-oxo-3-[3-(pyridine-3-carbonyl)piperidin-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 356871
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c3c(ccc2)cccc3)CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC(C1)C(=O)c1cccnc1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H31N3O3/c33-26-12-14-29(31-26,18-22-8-3-7-21-6-1-2-11-25(21)22)15-13-27(34)32-17-5-10-24(20-32)28(35)23-9-4-16-30-19-23/h1-4,6-9,11,16,19,24H,5,10,12-15,17-18,20H2,(H,31,33)
• InChIKey: IKCMRIOCRYOUBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(naphthalen-1-ylmethyl)-5-{3-oxo-3-[3-(pyridine-3-carbonyl)piperidin-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 5-(naphthalen-1-ylmethyl)-5-{3-oxo-3-[3-(pyridine-3-carbonyl)piperidin-1-yl]propyl}pyrrolidin-2-one
• 别名: 5-(1-naphthylmethyl)-5-{3-oxo-3-[3-(3-pyridinylcarbonyl)-1-piperidinyl]propyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.191688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8086572
• LogD (pH = 7.4): 2.8160932
• Log P: 2.816189
• 摩尔折射率: 134.6782 cm^3
• 极化性: 53.329964 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.51
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7